1-[(2S,3R,5R)-2,3-dihydroxy-5-propan-2-yloxycyclohexyl]tetracosan-3-one

C33H64O4 — CID 167408427

IUPAC1-[(2S,3R,5R)-2,3-dihydroxy-5-propan-2-yloxycyclohexyl]tetracosan-3-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)CCC1C[C@@H](OC(C)C)C[C@@H](O)[C@H]1O
InChIInChI=1S/C33H64O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(34)25-24-29-26-31(37-28(2)3)27-32(35)33(29)36/h28-29,31-33,35-36H,4-27H2,1-3H3/t29?,31-,32-,33+/m1/s1
InChIKeyPGSDDXIZSWOBKA-UUFYQBBLSA-N
MW524.87 g/mol
LogP9.08
Rot. Bonds25

About 1-[(2S,3R,5R)-2,3-dihydroxy-5-propan-2-yloxycyclohexyl]tetracosan-3-one

1-[(2S,3R,5R)-2,3-dihydroxy-5-propan-2-yloxycyclohexyl]tetracosan-3-one (PubChem CID 167408427) has the molecular formula C33H64O4 and a molecular weight of 524.87 g/mol. Its IUPAC name is 1-[(2S,3R,5R)-2,3-dihydroxy-5-propan-2-yloxycyclohexyl]tetracosan-3-one.

Molecular Properties

Compound Name1-[(2S,3R,5R)-2,3-dihydroxy-5-propan-2-yloxycyclohexyl]tetracosan-3-one
PubChem CID167408427
Molecular FormulaC33H64O4
Molecular Weight524.87 g/mol
Exact Mass524.48
IUPAC Name1-[(2S,3R,5R)-2,3-dihydroxy-5-propan-2-yloxycyclohexyl]tetracosan-3-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)CCC1C[C@@H](OC(C)C)C[C@@H](O)[C@H]1O
InChIInChI=1S/C33H64O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(34)25-24-29-26-31(37-28(2)3)27-32(35)33(29)36/h28-29,31-33,35-36H,4-27H2,1-3H3/t29?,31-,32-,33+/m1/s1
InChIKeyPGSDDXIZSWOBKA-UUFYQBBLSA-N
XLogP9.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(2S,3R,5R)-2,3-dihydroxy-5-propan-2-yloxycyclohexyl]tetracosan-3-one with MolForge

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Related Compounds

propan-2-yl 10-(2-hexylcyclopropyl)decanoate
CID 91692516
nonatriacontane-8,29-dione
CID 150237018
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 90962047
propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate
CID 91303406
propan-2-yl (E)-9-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 23382467
ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate
CID 14772965

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5R)-2,3-dihydroxy-5-propan-2-yloxycyclohexyl]tetracosan-3-one?
The IUPAC name of 1-[(2S,3R,5R)-2,3-dihydroxy-5-propan-2-yloxycyclohexyl]tetracosan-3-one (CID 167408427) is 1-[(2S,3R,5R)-2,3-dihydroxy-5-propan-2-yloxycyclohexyl]tetracosan-3-one.
What is the SMILES notation for 1-[(2S,3R,5R)-2,3-dihydroxy-5-propan-2-yloxycyclohexyl]tetracosan-3-one?
The canonical SMILES for 1-[(2S,3R,5R)-2,3-dihydroxy-5-propan-2-yloxycyclohexyl]tetracosan-3-one is CCCCCCCCCCCCCCCCCCCCCC(=O)CCC1C[C@@H](OC(C)C)C[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2S,3R,5R)-2,3-dihydroxy-5-propan-2-yloxycyclohexyl]tetracosan-3-one?
The InChIKey is PGSDDXIZSWOBKA-UUFYQBBLSA-N. The full InChI is InChI=1S/C33H64O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(34)25-24-29-26-31(37-28(2)3)27-32(35)33(29)36/h28-29,31-33,35-36H,4-27H2,1-3H3/t29?,31-,32-,33+/m1/s1.
What are the key properties of 1-[(2S,3R,5R)-2,3-dihydroxy-5-propan-2-yloxycyclohexyl]tetracosan-3-one?
1-[(2S,3R,5R)-2,3-dihydroxy-5-propan-2-yloxycyclohexyl]tetracosan-3-one has a molecular weight of 524.87 g/mol, XLogP of 9.08, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5R)-2,3-dihydroxy-5-propan-2-yloxycyclohexyl]tetracosan-3-one is sourced from PubChem (CID 167408427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).